Summary

IMPPAT Phytochemical identifier: IMPHY005925

Phytochemical name: Hydroxywighteone

Synonymous chemical names:
(e)-5,7,4'-trihydroxy-6-(3-hydroxymethyl-)-2-buten isoflavone(glabrisoflavone, (e)-5,7,4'-trihydroxy-6-(3-hydroxymethyl-2-butenyl)isoflavone (glabrisoflavone), glabrisoflavone

External chemical identifiers:
CID:5378945, ChEMBL:CHEMBL1086439, ZINC:ZINC000012362120

---

Chemical structure information

SMILES:
OC/C(=C/Cc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)/C

InChI:
InChI=1S/C20H18O6/c1-11(9-21)2-7-14-16(23)8-17-18(19(14)24)20(25)15(10-26-17)12-3-5-13(22)6-4-12/h2-6,8,10,21-24H,7,9H2,1H3/b11-2+

InChIKey:
AROTXIUFXQZGLT-BIIKFXOESA-N

DeepSMILES:
OC/C=C/CccO)cccc6O))c=O)cco6))cccccc6))O))))))))))))))/C

Functional groups:
C/C=C(/C)C, CO, c=O, cO, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.013

---

Chemical structure download